Molecule Type | sugar |
Residue Name (RNME) | XR2F |
Formula | C60H72O60 |
IUPAC InChI Key | PVURMOIXALJZIJ-NDZNCNKASA-N |
IUPAC InChI | InChI=1S/C60H82O60/c61-2-1-3(41(81)82)102-52(4(2)62)104-24-6(64)15(73)54(113-33(24)43(85)86)106-26-8(66)17(75)56(115-35(26)45(89)90)108-28-10(68)19(77)58(117-37(28)47(93)94)110-30-12(70)21(79)60(119-39(30)49(97)98)112-31-13(71)22(80)59(120-40(31)50(99)100)111-29-11(69)20(78)57(118-38(29)48(95)96)109-27-9(67)18(76)55(116-36(27)46(91)92)107-25-7(65)16(74)53(114-34(25)44(87)88)105-23-5(63)14(72)51(101)103-32(23)42(83)84/h2-40,51-80,101H,1H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t2-,3-,4-,5+,6+,7+,8+,9+,10+,11+,12+,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]C(=O)[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)O)C(=[O-])O)O)O |
Number of atoms | 192 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 20551 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 2:42:32 (hh:mm:ss) |
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